5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide

C24H31ClN2O3 — CID 1454994

IUPAC5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide
SMILESCc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O3/c1-16-13-20(24(2,3)4)30-22(16)23(29)27(14-17-9-11-18(25)12-10-17)15-21(28)26-19-7-5-6-8-19/h9-13,19H,5-8,14-15H2,1-4H3,(H,26,28)
InChIKeyMZUHZDHHKDQCLB-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.24
Rot. Bonds6

About 5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide

5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide (PubChem CID 1454994) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide
PubChem CID1454994
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide
SMILESCc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O3/c1-16-13-20(24(2,3)4)30-22(16)23(29)27(14-17-9-11-18(25)12-10-17)15-21(28)26-19-7-5-6-8-19/h9-13,19H,5-8,14-15H2,1-4H3,(H,26,28)
InChIKeyMZUHZDHHKDQCLB-UHFFFAOYSA-N
XLogP5.24
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide (CID 1454994) is 5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide is Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccc(Cl)cc1.
What is the InChIKey of 5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide?
The InChIKey is MZUHZDHHKDQCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-16-13-20(24(2,3)4)30-22(16)23(29)27(14-17-9-11-18(25)12-10-17)15-21(28)26-19-7-5-6-8-19/h9-13,19H,5-8,14-15H2,1-4H3,(H,26,28).
What are the key properties of 5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide?
5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(4-chlorophenyl)methyl]-N-[2-(cyclopentylamino)-2-oxoethyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 1454994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).